[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol

C12H18N2OS — CID 168887341

IUPAC[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol
SMILESSCC1CCOC(c2cnn(C3CC3)c2)C1
InChIInChI=1S/C12H18N2OS/c16-8-9-3-4-15-12(5-9)10-6-13-14(7-10)11-1-2-11/h6-7,9,11-12,16H,1-5,8H2
InChIKeyDISOFEPVIGDIRN-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.62
Rot. Bonds3

About [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol

[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol (PubChem CID 168887341) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol.

Molecular Properties

Compound Name[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol
PubChem CID168887341
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol
SMILESSCC1CCOC(c2cnn(C3CC3)c2)C1
InChIInChI=1S/C12H18N2OS/c16-8-9-3-4-15-12(5-9)10-6-13-14(7-10)11-1-2-11/h6-7,9,11-12,16H,1-5,8H2
InChIKeyDISOFEPVIGDIRN-UHFFFAOYSA-N
XLogP2.62
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol?
The IUPAC name of [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol (CID 168887341) is [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol.
What is the SMILES notation for [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol?
The canonical SMILES for [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol is SCC1CCOC(c2cnn(C3CC3)c2)C1.
What is the InChIKey of [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol?
The InChIKey is DISOFEPVIGDIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c16-8-9-3-4-15-12(5-9)10-6-13-14(7-10)11-1-2-11/h6-7,9,11-12,16H,1-5,8H2.
What are the key properties of [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol?
[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol has a molecular weight of 238.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol is sourced from PubChem (CID 168887341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).